data_O02 # _chem_comp.id O02 _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N7 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-13 _chem_comp.pdbx_modified_date 2020-02-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 455.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O02 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6TWA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal O02 PB P1 P 0 1 N N N -17.609 19.636 -28.937 6.428 1.248 0.454 PB O02 1 O02 O1B O1 O 0 1 N N N -18.878 20.200 -28.406 7.351 -0.065 0.322 O1B O02 2 O02 O2B O2 O 0 1 N N N -16.353 19.857 -28.066 7.076 2.254 1.531 O2B O02 3 O02 O3B O3 O 0 1 N N N -17.325 20.277 -30.313 6.340 1.922 -0.860 O3B O02 4 O02 PA P2 P 0 1 N N N -19.013 17.491 -30.452 4.025 -0.375 -0.218 PA O02 5 O02 O1A O4 O 0 1 N N N -20.417 18.022 -30.350 4.948 -1.688 -0.350 O1A O02 6 O02 O2A O5 O 0 1 N N N -19.061 15.924 -30.541 3.937 0.299 -1.533 O2A O02 7 O02 C3A C1 C 0 1 N N N -17.802 17.875 -29.177 4.758 0.764 1.002 C3A O02 8 O02 "O5'" O6 O 0 1 N N N -18.274 18.114 -31.699 2.550 -0.803 0.266 "O5'" O02 9 O02 "C5'" C2 C 0 1 N N N -16.920 17.786 -32.099 1.674 -1.607 -0.526 "C5'" O02 10 O02 "C4'" C3 C 0 1 N N R -16.712 18.038 -33.580 0.360 -1.824 0.227 "C4'" O02 11 O02 "O4'" O7 O 0 1 N N N -16.730 19.454 -33.878 -0.343 -0.576 0.352 "O4'" O02 12 O02 "C3'" C4 C 0 1 N N S -15.372 17.550 -34.105 -0.546 -2.786 -0.566 "C3'" O02 13 O02 "O3'" O8 O 0 1 N N N -15.458 16.168 -34.423 -0.836 -3.952 0.208 "O3'" O02 14 O02 "C2'" C5 C 0 1 N N R -15.146 18.434 -35.336 -1.836 -1.968 -0.822 "C2'" O02 15 O02 "O2'" O9 O 0 1 N N N -15.793 17.920 -36.489 -2.999 -2.780 -0.650 "O2'" O02 16 O02 "C1'" C6 C 0 1 N N R -15.833 19.746 -34.942 -1.753 -0.878 0.282 "C1'" O02 17 O02 N9 N1 N 0 1 Y N N -14.923 20.825 -34.548 -2.517 0.310 -0.108 N9 O02 18 O02 C8 C7 C 0 1 Y N N -14.464 21.092 -33.284 -2.022 1.424 -0.720 C8 O02 19 O02 N7 N2 N 0 1 Y N N -13.686 22.144 -33.207 -2.978 2.283 -0.921 N7 O02 20 O02 C5 C8 C 0 1 Y N N -13.624 22.604 -34.515 -4.145 1.776 -0.452 C5 O02 21 O02 C6 C9 C 0 1 Y N N -12.976 23.704 -35.111 -5.471 2.241 -0.398 C6 O02 22 O02 N6 N3 N 0 1 N N N -12.213 24.575 -34.438 -5.805 3.485 -0.902 N6 O02 23 O02 N1 N4 N 0 1 Y N N -13.127 23.907 -36.438 -6.396 1.460 0.147 N1 O02 24 O02 C2 C10 C 0 1 Y N N -13.894 23.053 -37.149 -6.085 0.265 0.633 C2 O02 25 O02 N3 N5 N 0 1 Y N N -14.555 21.964 -36.680 -4.851 -0.211 0.603 N3 O02 26 O02 C4 C11 C 0 1 Y N N -14.378 21.800 -35.356 -3.864 0.503 0.070 C4 O02 27 O02 N4 N6 N 0 1 N N N -14.003 23.368 -38.486 -7.086 -0.509 1.197 N4 O02 28 O02 N5 N7 N 0 1 N N N -14.724 22.681 -39.491 -8.368 -0.041 1.241 N5 O02 29 O02 H1 H1 H 0 1 N N N -19.231 20.826 -29.027 7.454 -0.558 1.148 H1 O02 30 O02 H2 H2 H 0 1 N N N -15.699 20.331 -28.567 7.967 2.553 1.304 H2 O02 31 O02 H3 H3 H 0 1 N N N -21.032 17.298 -30.361 5.050 -2.181 0.476 H3 O02 32 O02 H3A2 H4 H 0 0 N N N -18.130 17.422 -28.230 4.823 0.267 1.969 H3A2 O02 33 O02 H3A1 H5 H 0 0 N N N -16.831 17.449 -29.471 4.133 1.652 1.090 H3A1 O02 34 O02 "H5'1" H6 H 0 0 N N N -16.729 16.724 -31.885 1.472 -1.103 -1.471 "H5'1" O02 35 O02 "H5'2" H7 H 0 0 N N N -16.216 18.407 -31.526 2.143 -2.571 -0.722 "H5'2" O02 36 O02 "H4'" H8 H 0 1 N N N -17.513 17.533 -34.139 0.563 -2.236 1.215 "H4'" O02 37 O02 "H3'" H9 H 0 1 N N N -14.585 17.742 -33.360 -0.076 -3.062 -1.509 "H3'" O02 38 O02 "HO3'" H10 H 0 0 N N N -15.598 15.668 -33.628 -1.403 -4.592 -0.243 "HO3'" O02 39 O02 "H2'" H11 H 0 1 N N N -14.071 18.597 -35.501 -1.819 -1.519 -1.815 "H2'" O02 40 O02 "HO2'" H12 H 0 0 N N N -15.379 17.105 -36.748 -3.095 -3.476 -1.316 "HO2'" O02 41 O02 "H1'" H13 H 0 1 N N N -16.414 20.087 -35.812 -2.112 -1.268 1.235 "H1'" O02 42 O02 H5 H14 H 0 1 N N N -14.721 20.488 -32.426 -0.988 1.571 -0.997 H5 O02 43 O02 H61 H15 H 0 1 N N N -11.864 25.269 -35.068 -5.121 4.047 -1.299 H61 O02 44 O02 H62 H16 H 0 1 N N N -12.760 25.016 -33.726 -6.723 3.796 -0.860 H62 O02 45 O02 H4 H17 H 0 1 N N N -13.060 23.385 -38.819 -6.876 -1.384 1.561 H4 O02 46 O02 H12 H18 H 0 1 N N N -14.611 23.153 -40.365 -8.696 0.203 0.319 H12 O02 47 O02 H11 H19 H 0 1 N N N -14.377 21.746 -39.570 -8.983 -0.711 1.678 H11 O02 48 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal O02 N5 N4 SING N N 1 O02 N4 C2 SING N N 2 O02 C2 N3 DOUB Y N 3 O02 C2 N1 SING Y N 4 O02 N3 C4 SING Y N 5 O02 "O2'" "C2'" SING N N 6 O02 N1 C6 DOUB Y N 7 O02 C4 N9 SING Y N 8 O02 C4 C5 DOUB Y N 9 O02 "C2'" "C1'" SING N N 10 O02 "C2'" "C3'" SING N N 11 O02 C6 C5 SING Y N 12 O02 C6 N6 SING N N 13 O02 "C1'" N9 SING N N 14 O02 "C1'" "O4'" SING N N 15 O02 N9 C8 SING Y N 16 O02 C5 N7 SING Y N 17 O02 "O3'" "C3'" SING N N 18 O02 "C3'" "C4'" SING N N 19 O02 "O4'" "C4'" SING N N 20 O02 "C4'" "C5'" SING N N 21 O02 C8 N7 DOUB Y N 22 O02 "C5'" "O5'" SING N N 23 O02 "O5'" PA SING N N 24 O02 O2A PA DOUB N N 25 O02 PA O1A SING N N 26 O02 PA C3A SING N N 27 O02 O3B PB DOUB N N 28 O02 C3A PB SING N N 29 O02 PB O1B SING N N 30 O02 PB O2B SING N N 31 O02 O1B H1 SING N N 32 O02 O2B H2 SING N N 33 O02 O1A H3 SING N N 34 O02 C3A H3A2 SING N N 35 O02 C3A H3A1 SING N N 36 O02 "C5'" "H5'1" SING N N 37 O02 "C5'" "H5'2" SING N N 38 O02 "C4'" "H4'" SING N N 39 O02 "C3'" "H3'" SING N N 40 O02 "O3'" "HO3'" SING N N 41 O02 "C2'" "H2'" SING N N 42 O02 "O2'" "HO2'" SING N N 43 O02 "C1'" "H1'" SING N N 44 O02 C8 H5 SING N N 45 O02 N6 H61 SING N N 46 O02 N6 H62 SING N N 47 O02 N4 H4 SING N N 48 O02 N5 H12 SING N N 49 O02 N5 H11 SING N N 50 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor O02 InChI InChI 1.03 "InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1" O02 InChIKey InChI 1.03 AJMJEKNHUHCOGZ-KQYNXXCUSA-N O02 SMILES_CANONICAL CACTVS 3.385 "NNc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1" O02 SMILES CACTVS 3.385 "NNc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1" O02 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N" O02 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N" # _pdbx_chem_comp_identifier.comp_id O02 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O02 "Create component" 2020-01-13 PDBE O02 "Initial release" 2020-02-19 RCSB ##